NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
371095 |
1cb3   |
4483 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1cb3
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 114
_Distance_constraint_stats_list.Viol_count 513
_Distance_constraint_stats_list.Viol_total 1303.448
_Distance_constraint_stats_list.Viol_max 0.197
_Distance_constraint_stats_list.Viol_rms 0.0253
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0071
_Distance_constraint_stats_list.Viol_average_violations_only 0.0635
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ILE 16.012 0.197 12 0 "[ . 1 . 2 . 3 . 4]"
1 3 ASP 8.125 0.130 17 0 "[ . 1 . 2 . 3 . 4]"
1 4 TYR 13.406 0.154 13 0 "[ . 1 . 2 . 3 . 4]"
1 5 TRP 10.260 0.197 12 0 "[ . 1 . 2 . 3 . 4]"
1 6 LEU 0.650 0.115 3 0 "[ . 1 . 2 . 3 . 4]"
1 7 ALA 0.026 0.009 17 0 "[ . 1 . 2 . 3 . 4]"
1 8 HIS 7.879 0.143 35 0 "[ . 1 . 2 . 3 . 4]"
1 9 LYS 3.845 0.189 20 0 "[ . 1 . 2 . 3 . 4]"
1 10 ALA 3.109 0.189 20 0 "[ . 1 . 2 . 3 . 4]"
1 11 LEU 0.142 0.045 20 0 "[ . 1 . 2 . 3 . 4]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ILE H 1 2 ILE HB 1.800 . 3.800 2.131 2.071 2.329 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 2 ILE H 1 2 ILE HG12 1.800 . 4.700 3.733 2.185 3.973 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 2 ILE H 1 2 ILE HG13 1.800 . 4.500 3.213 2.533 3.810 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 2 ILE H 1 2 ILE MG 1.800 . 5.500 3.631 3.590 3.714 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 2 ILE H 1 3 ASP H 1.800 . 4.500 3.387 3.288 3.552 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 2 ILE HA 1 2 ILE MD 1.800 . 5.300 2.989 2.038 3.658 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 2 ILE HA 1 2 ILE HG12 1.800 . 4.200 2.864 2.160 3.519 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 2 ILE HA 1 2 ILE MG 1.800 . 5.100 2.703 2.536 2.761 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
9 1 2 ILE HA 1 3 ASP H 1.800 . 3.400 3.520 3.485 3.530 0.130 17 0 "[ . 1 . 2 . 3 . 4]" 1
10 1 2 ILE HA 1 4 TYR H 1.800 . 5.000 4.061 3.972 4.121 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
11 1 2 ILE HA 1 5 TRP H 1.800 . 5.000 3.592 3.445 3.674 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
12 1 2 ILE HA 1 5 TRP HD1 1.800 . 4.500 2.013 1.910 2.054 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
13 1 2 ILE HA 1 5 TRP HE3 1.800 . 5.500 5.640 5.605 5.697 0.197 12 0 "[ . 1 . 2 . 3 . 4]" 1
14 1 2 ILE HA 1 5 TRP HZ2 1.800 . 5.000 5.047 5.021 5.096 0.096 17 0 "[ . 1 . 2 . 3 . 4]" 1
15 1 2 ILE HB 1 2 ILE MD 1.800 . 4.500 2.358 2.125 3.189 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
16 1 2 ILE HB 1 3 ASP H 1.800 . 4.500 2.321 1.980 2.405 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
17 1 2 ILE HB 1 4 TYR CZ 1.800 . 7.000 7.074 7.018 7.154 0.154 13 0 "[ . 1 . 2 . 3 . 4]" 1
18 1 2 ILE MD 1 4 TYR CG 1.800 . 8.000 6.570 5.375 6.678 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
19 1 2 ILE MD 1 4 TYR CZ 1.800 . 7.500 5.846 4.544 6.279 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
20 1 2 ILE MD 1 5 TRP HD1 1.800 . 5.500 4.088 2.780 4.313 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
21 1 2 ILE MD 1 5 TRP HE1 1.800 . 6.500 4.223 2.944 5.010 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
22 1 2 ILE MD 1 5 TRP HZ3 1.800 . 6.500 4.993 4.099 5.312 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
23 1 2 ILE HG12 1 2 ILE MG 1.800 . 5.100 2.356 2.107 3.186 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
24 1 2 ILE HG12 1 5 TRP HD1 1.800 . 4.500 3.861 2.924 4.542 0.042 32 0 "[ . 1 . 2 . 3 . 4]" 1
25 1 2 ILE HG13 1 2 ILE MG 1.800 . 4.600 2.820 2.466 3.194 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
26 1 2 ILE MG 1 3 ASP H 1.800 . 5.500 1.807 1.789 1.912 0.011 13 0 "[ . 1 . 2 . 3 . 4]" 1
27 1 2 ILE MG 1 3 ASP HA 1.800 . 6.000 3.180 3.141 3.294 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
28 1 2 ILE MG 1 4 TYR CG 1.800 . 8.000 4.612 4.530 4.675 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
29 1 2 ILE MG 1 4 TYR CZ 1.800 . 7.500 5.148 5.043 5.239 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
30 1 2 ILE MG 1 4 TYR HA 1.800 . 5.500 4.527 4.507 4.576 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
31 1 3 ASP H 1 3 ASP HB2 1.800 . 4.000 3.141 2.985 3.650 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
32 1 3 ASP H 1 4 TYR H 1.800 . 4.500 3.860 3.804 3.892 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
33 1 3 ASP HA 1 4 TYR H 1.800 . 3.500 3.566 3.555 3.574 0.074 22 0 "[ . 1 . 2 . 3 . 4]" 1
34 1 3 ASP HA 1 6 LEU HB2 1.800 . 5.500 5.374 4.234 5.523 0.023 23 0 "[ . 1 . 2 . 3 . 4]" 1
35 1 3 ASP HA 1 6 LEU HB3 1.800 . 5.000 4.944 4.779 5.115 0.115 3 0 "[ . 1 . 2 . 3 . 4]" 1
36 1 3 ASP HA 1 6 LEU MD2 1.800 . 6.000 4.864 4.786 4.929 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
37 1 3 ASP HB2 1 4 TYR H 1.800 . 5.500 2.852 1.865 3.569 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
38 1 4 TYR CG 1 5 TRP H 1.800 . 7.500 2.269 2.233 2.439 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
39 1 4 TYR CG 1 5 TRP HA 1.800 . 6.500 4.096 3.990 4.207 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
40 1 4 TYR CG 1 5 TRP HD1 1.800 . 6.500 3.093 3.048 3.187 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
41 1 4 TYR CG 1 8 HIS HD2 1.800 . 6.500 4.746 4.564 4.945 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
42 1 4 TYR CG 1 8 HIS HE1 1.800 . 6.500 4.111 3.837 4.462 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
43 1 4 TYR CZ 1 5 TRP HD1 1.800 . 6.500 2.750 2.721 2.840 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
44 1 4 TYR CZ 1 5 TRP HH2 1.800 . 6.500 6.488 6.302 6.530 0.030 22 0 "[ . 1 . 2 . 3 . 4]" 1
45 1 4 TYR CZ 1 8 HIS HB2 1.800 . 7.000 5.511 4.843 6.390 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
46 1 4 TYR CZ 1 8 HIS HB3 1.800 . 7.000 6.225 5.724 7.029 0.029 31 0 "[ . 1 . 2 . 3 . 4]" 1
47 1 4 TYR CZ 1 8 HIS HD2 1.800 . 6.500 6.586 6.501 6.643 0.143 35 0 "[ . 1 . 2 . 3 . 4]" 1
48 1 4 TYR CZ 1 8 HIS HE1 1.800 . 6.500 6.039 5.660 6.535 0.035 27 0 "[ . 1 . 2 . 3 . 4]" 1
49 1 4 TYR H 1 4 TYR HB2 1.800 . 3.800 3.555 3.531 3.582 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
50 1 4 TYR H 1 4 TYR HB3 1.800 . 3.800 2.446 2.341 2.552 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
51 1 4 TYR H 1 5 TRP H 1.800 . 4.500 2.764 2.675 2.792 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
52 1 4 TYR HA 1 5 TRP H 1.800 . 3.800 3.601 3.584 3.610 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
53 1 4 TYR HA 1 6 LEU H 1.800 . 5.000 4.194 3.829 4.322 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
54 1 4 TYR HA 1 7 ALA H 1.800 . 4.500 3.580 3.185 3.729 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
55 1 4 TYR HA 1 7 ALA MB 1.800 . 5.500 3.656 3.083 4.166 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
56 1 4 TYR HA 1 8 HIS HD2 1.800 . 4.500 3.716 3.100 4.162 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
57 1 4 TYR HA 1 8 HIS HE1 1.800 . 4.500 4.595 4.543 4.627 0.127 35 0 "[ . 1 . 2 . 3 . 4]" 1
58 1 4 TYR HB3 1 5 TRP H 1.800 . 4.500 3.744 3.679 3.821 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
59 1 5 TRP H 1 5 TRP HD1 1.800 . 5.000 1.764 1.740 1.788 0.060 13 0 "[ . 1 . 2 . 3 . 4]" 1
60 1 5 TRP H 1 6 LEU H 1.800 . 4.500 3.335 3.065 3.419 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
61 1 5 TRP HA 1 5 TRP HD1 1.800 . 4.200 3.596 3.562 3.664 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
62 1 5 TRP HA 1 6 LEU H 1.800 . 3.800 3.557 3.541 3.564 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
63 1 5 TRP HA 1 7 ALA H 1.800 . 5.500 4.464 4.244 4.698 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
64 1 5 TRP HA 1 8 HIS HB3 1.800 . 5.500 4.055 3.817 5.200 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
65 1 5 TRP HB2 1 6 LEU H 1.800 . 5.500 2.251 2.174 2.553 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
66 1 5 TRP HE3 1 9 LYS HA 1.800 . 5.500 4.943 3.211 5.562 0.062 17 0 "[ . 1 . 2 . 3 . 4]" 1
67 1 5 TRP HE3 1 9 LYS QD 1.800 . 6.000 3.578 1.832 5.397 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
68 1 5 TRP HE3 1 9 LYS QE 1.800 . 6.000 3.560 1.788 5.246 0.012 13 0 "[ . 1 . 2 . 3 . 4]" 1
69 1 5 TRP HE3 1 9 LYS QG 1.800 . 6.000 3.774 1.937 5.383 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
70 1 6 LEU H 1 6 LEU HB2 1.800 . 3.600 2.578 1.969 2.819 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
71 1 6 LEU H 1 6 LEU HB3 1.800 . 4.000 2.277 2.085 2.909 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
72 1 6 LEU H 1 7 ALA H 1.800 . 4.500 3.144 2.963 3.210 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
73 1 6 LEU HA 1 6 LEU MD1 1.800 . 4.200 2.320 1.811 2.995 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
74 1 6 LEU HA 1 6 LEU MD2 1.800 . 5.100 3.848 2.392 4.014 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
75 1 6 LEU HA 1 7 ALA H 1.800 . 3.800 3.598 3.583 3.606 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
76 1 6 LEU HB2 1 7 ALA H 1.800 . 4.800 3.878 3.347 4.034 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
77 1 6 LEU HB3 1 7 ALA H 1.800 . 5.500 2.511 2.234 2.705 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
78 1 7 ALA H 1 7 ALA MB 1.800 . 4.500 2.098 1.982 2.209 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
79 1 7 ALA H 1 8 HIS H 1.800 . 4.500 2.780 2.494 3.987 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
80 1 7 ALA HA 1 8 HIS H 1.800 . 3.800 3.229 3.104 3.367 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
81 1 7 ALA HA 1 8 HIS HD2 1.800 . 4.500 3.615 3.564 3.710 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
82 1 7 ALA MB 1 8 HIS H 1.800 . 5.500 3.278 1.791 3.566 0.009 17 0 "[ . 1 . 2 . 3 . 4]" 1
83 1 7 ALA MB 1 8 HIS HD2 1.800 . 4.800 2.274 1.851 2.829 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
84 1 7 ALA MB 1 8 HIS HE1 1.800 . 5.500 4.324 3.931 4.483 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
85 1 8 HIS H 1 8 HIS HB3 1.800 . 4.000 3.779 3.699 3.888 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
86 1 8 HIS H 1 8 HIS HD2 1.800 . 5.500 2.121 1.955 2.811 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
87 1 8 HIS H 1 9 LYS H 1.800 . 4.500 2.981 1.841 4.590 0.090 17 0 "[ . 1 . 2 . 3 . 4]" 1
88 1 8 HIS HA 1 8 HIS HD2 1.800 . 4.200 3.712 3.531 4.186 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
89 1 8 HIS HA 1 9 LYS H 1.800 . 3.600 3.294 2.642 3.591 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
90 1 8 HIS HA 1 11 LEU HB3 1.800 . 5.500 4.993 3.038 5.545 0.045 20 0 "[ . 1 . 2 . 3 . 4]" 1
91 1 8 HIS HB2 1 8 HIS HD2 1.800 . 3.800 3.197 2.998 3.285 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
92 1 8 HIS HB2 1 8 HIS HE1 1.800 . 5.500 5.173 5.138 5.246 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
93 1 8 HIS HB2 1 9 LYS H 1.800 . 5.500 2.597 1.725 4.347 0.075 29 0 "[ . 1 . 2 . 3 . 4]" 1
94 1 8 HIS HB3 1 8 HIS HD2 1.800 . 4.000 3.989 3.975 3.995 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
95 1 8 HIS HB3 1 8 HIS HE1 1.800 . 5.500 4.767 4.754 4.775 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
96 1 8 HIS HD2 1 9 LYS QG 1.800 . 5.500 4.611 4.066 4.974 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
97 1 9 LYS H 1 9 LYS HB3 1.800 . 4.000 3.693 2.404 4.055 0.055 17 0 "[ . 1 . 2 . 3 . 4]" 1
98 1 9 LYS H 1 9 LYS QG 1.800 . 5.100 2.360 1.839 2.963 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
99 1 9 LYS H 1 10 ALA H 1.800 . 4.500 4.237 2.649 4.660 0.160 12 0 "[ . 1 . 2 . 3 . 4]" 1
100 1 9 LYS HA 1 9 LYS QD 1.800 . 5.000 3.291 2.049 4.405 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
101 1 9 LYS HA 1 9 LYS QG 1.800 . 4.500 2.616 2.187 3.345 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
102 1 9 LYS HA 1 10 ALA H 1.800 . 3.000 2.853 2.301 3.189 0.189 20 0 "[ . 1 . 2 . 3 . 4]" 1
103 1 9 LYS HB2 1 10 ALA H 1.800 . 4.500 2.991 1.872 4.487 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
104 1 9 LYS HB3 1 10 ALA H 1.800 . 5.500 2.568 1.820 4.505 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
105 1 9 LYS QD 1 9 LYS QE 1.800 . 5.000 2.083 2.034 2.113 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
106 1 9 LYS QE 1 9 LYS QG 1.800 . 5.200 2.178 1.956 2.724 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
107 1 10 ALA H 1 10 ALA MB 1.800 . 4.500 2.077 1.910 2.223 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
108 1 10 ALA H 1 11 LEU H 1.800 . 5.500 3.396 2.252 4.674 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
109 1 10 ALA H 1 11 LEU QB 1.800 . 5.500 4.471 3.932 4.940 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
110 1 10 ALA HA 1 11 LEU H 1.800 . 4.500 3.009 2.213 3.591 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
111 1 11 LEU H 1 11 LEU QB 1.800 . 4.500 2.431 1.937 3.191 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
112 1 11 LEU HA 1 11 LEU MD1 1.800 . 4.500 2.797 1.961 3.689 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
113 1 11 LEU HA 1 11 LEU MD2 1.800 . 4.800 3.254 1.841 3.988 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
114 1 12 ALA H 1 12 ALA MB 1.800 . 4.500 2.514 1.946 2.871 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
stop_
save_
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